3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
1.6031 1.2344 -0.3375 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 4.5309 1.5178 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 -3.2345 0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 -2.6890 2.4824 O 0 5 0 0 0 0 0 0 0 0 0 0
4.1803 -3.4306 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 0.4487 -2.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1030 -1.0337 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6528 -1.5383 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4683 0.1542 -0.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8691 -1.3983 -0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0104 -0.3768 -0.4122 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2333 0.2250 0.3156 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.0832 0.2428 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 3.0104 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 5.1533 0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -0.3886 -1.1222 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0828 -1.0561 -1.1064 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7646 -2.1676 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 -1.3856 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8051 -0.2725 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 1.0659 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1527 -0.2019 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -2.6302 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0137 0.3024 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 0.9158 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7018 -0.6623 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 1.4804 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8090 2.3017 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7021 -0.2950 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6966 1.9035 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2018 1.0028 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2791 -1.6975 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6728 2.9599 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3148 -3.0750 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2228 -1.8179 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5127 -0.9104 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 4.1988 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8776 -0.8692 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -0.4832 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 -1.4322 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 1.8818 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 1.2249 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0484 -0.3920 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4890 -1.1552 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1219 0.5099 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2725 -1.6565 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2636 2.1364 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0878 -1.0065 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0774 2.9179 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9848 1.3122 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6009 2.6151 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 -3.6727 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3684 -2.9841 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 -3.6339 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3657 -0.8508 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0054 -2.4845 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2526 -2.2083 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 6.0594 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 4.9971 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7039 -1.4729 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9872 -0.7736 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9073 0.1135 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 33 1 0 0 0 0
2 37 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 36 1 0 0 0 0
8 38 1 0 0 0 0
9 36 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
11 43 1 0 0 0 0
12 22 1 0 0 0 0
12 26 2 0 0 0 0
12 27 1 0 0 0 0
13 25 2 0 0 0 0
14 28 1 0 0 0 0
14 37 2 0 0 0 0
15 37 1 0 0 0 0
15 58 1 0 0 0 0
15 59 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 30 2 0 0 0 0
27 47 1 0 0 0 0
28 33 2 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
M CHG 2 4 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
4.2 InChl
InChI=1S/C23H24N6O7S2/c1-23(2,21(34)35-3)36-27-14(13-11-38-22(24)25-13)17(30)26-15-18(31)29-16(20(32)33)12(10-37-19(15)29)9-28-7-5-4-6-8-28/h4-8,11,15,19H,9-10H2,1-3H3,(H3-,24,25,26,30,32,33)/b27-14-/t15-,19-/m1/s1
4.3 InChlKey
SQQLCFFMLJEMPT-CDOVDWRASA-N
4.4 Canonical SMILES
CC(C)(C(=O)OC)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]
4.5 lsomeric SMILES
CC(C)(C(=O)OC)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
